4P3R
 
 | | Cryogenic WT DHFR, time-averaged ensemble | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Keedy, D.A, van den Bedem, H, Fraser, J.S. | | Deposit date: | 2014-03-10 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Structure, 22, 2014
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4P3Q
 | | Room-temperature WT DHFR, time-averaged ensemble | | Descriptor: | CALCIUM ION, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Keedy, D.A, van den Bedem, H, Fraser, J.S. | | Deposit date: | 2014-03-10 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Structure, 22, 2014
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4PTH
 | | Ensemble model for Escherichia coli dihydrofolate reductase at 100K | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | | Deposit date: | 2014-03-10 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Structure, 22, 2014
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4PST
 | | Multiconformer model for Escherichia coli dihydrofolate reductase at 277 K | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | | Deposit date: | 2014-03-07 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Structure, 22, 2014
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4PTJ
 | | Ensemble model for Escherichia coli dihydrofolate reductase at 277K | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | | Deposit date: | 2014-03-10 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Structure, 22, 2014
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4PSS
 | | Multiconformer model for Escherichia coli dihydrofolate reductase at 100K | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | | Deposit date: | 2014-03-07 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.849 Å) | | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Structure, 22, 2014
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5SPY
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5SQ1
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5SQI
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQZ
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5SQ2
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5SQ3
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5SQ4
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5SPZ
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5SQO
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5SQ0
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5SQX
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SPX
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5SQM
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5SQ5
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers | | Descriptor: | (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQ9
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SR0
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers | | Descriptor: | (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol, (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQ6
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5SQ7
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5SQC
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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